(2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol

C24H34O3 — CID 54305802

IUPAC(2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol
SMILESCCCCCCCCOc1ccc(-c2ccc(OC[C@H](C)CO)cc2)cc1
InChIInChI=1S/C24H34O3/c1-3-4-5-6-7-8-17-26-23-13-9-21(10-14-23)22-11-15-24(16-12-22)27-19-20(2)18-25/h9-16,20,25H,3-8,17-19H2,1-2H3/t20-/m1/s1
InChIKeySHKADZSCUFTCEE-HXUWFJFHSA-N
MW370.53 g/mol
LogP6.10
Rot. Bonds13

About (2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol

(2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol (PubChem CID 54305802) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is (2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol
PubChem CID54305802
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name(2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol
SMILESCCCCCCCCOc1ccc(-c2ccc(OC[C@H](C)CO)cc2)cc1
InChIInChI=1S/C24H34O3/c1-3-4-5-6-7-8-17-26-23-13-9-21(10-14-23)22-11-15-24(16-12-22)27-19-20(2)18-25/h9-16,20,25H,3-8,17-19H2,1-2H3/t20-/m1/s1
InChIKeySHKADZSCUFTCEE-HXUWFJFHSA-N
XLogP6.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol
CID 70414830
4-[4-(4-methyldodecoxy)phenyl]phenol
CID 70404459
3-(4-ethoxyphenoxy)-2-methylpropan-1-ol
CID 112507833
2-[4-(2-methylbutoxy)phenyl]-5-octoxypyridine
CID 23181046
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene
CID 14418859
1-[(6S)-6-methyldecoxy]-4-phenylbenzene
CID 54076059
1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene
CID 162476664

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol?
The IUPAC name of (2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol (CID 54305802) is (2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol.
What is the SMILES notation for (2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol?
The canonical SMILES for (2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol is CCCCCCCCOc1ccc(-c2ccc(OC[C@H](C)CO)cc2)cc1.
What is the InChIKey of (2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol?
The InChIKey is SHKADZSCUFTCEE-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H34O3/c1-3-4-5-6-7-8-17-26-23-13-9-21(10-14-23)22-11-15-24(16-12-22)27-19-20(2)18-25/h9-16,20,25H,3-8,17-19H2,1-2H3/t20-/m1/s1.
What are the key properties of (2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol?
(2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol has a molecular weight of 370.53 g/mol, XLogP of 6.10, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol is sourced from PubChem (CID 54305802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).